==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-AUG-10 3OAJ . COMPND 2 MOLECULE: PUTATIVE RING-CLEAVING DIOXYGENASE MHQO; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS; . AUTHOR V.N.MALASHKEVICH,R.TORO,R.SEIDEL,S.GARRETT,R.FOTI,S.C.ALMO,N . 620 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24825.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 421 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 138 22.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 44 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 1 1 2 0 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 2 0 10 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A A 0 0 89 0, 0.0 2,-0.2 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0-142.2 66.8 18.0 39.2 2 4 A K - 0 0 37 170,-2.0 2,-0.3 169,-0.1 228,-0.0 -0.571 360.0-149.9-111.0 169.0 63.3 18.0 40.8 3 5 A K - 0 0 138 -2,-0.2 2,-0.3 171,-0.1 171,-0.2 -0.875 7.1-162.9-145.0 112.4 61.3 15.8 43.2 4 6 A T - 0 0 3 169,-1.7 186,-0.8 -2,-0.3 187,-0.3 -0.689 21.7-136.7 -90.9 144.3 57.5 15.4 43.3 5 7 A M - 0 0 67 215,-0.3 186,-2.0 -2,-0.3 2,-0.3 0.795 63.7 -90.5 -65.0 -25.7 55.7 13.9 46.3 6 8 A G S S- 0 0 0 214,-0.2 214,-2.9 184,-0.1 -1,-0.2 -0.968 73.7 -4.3 146.3-165.5 53.5 11.8 43.9 7 9 A I E -A 219 0A 0 187,-2.7 212,-0.3 -2,-0.3 3,-0.1 -0.365 40.5-174.7 -64.7 135.4 50.2 11.9 42.0 8 10 A H E - 0 0 3 210,-3.2 49,-2.2 1,-0.4 51,-0.9 0.846 67.9 -33.3 -88.2 -59.6 48.0 14.9 42.5 9 11 A H E -Ab 218 59A 2 209,-0.8 209,-3.0 47,-0.2 -1,-0.4 -0.960 49.6-135.1-154.2 166.7 45.1 13.7 40.4 10 12 A I E -Ab 217 60A 0 49,-1.6 51,-2.9 -2,-0.3 2,-0.4 -0.985 19.4-152.4-126.0 144.2 44.2 11.6 37.4 11 13 A T E +Ab 216 61A 0 205,-2.3 204,-2.4 -2,-0.4 205,-1.6 -0.959 15.1 178.1-126.4 130.7 41.7 12.7 34.8 12 14 A A E -Ab 214 62A 0 49,-2.5 51,-2.2 -2,-0.4 2,-0.5 -0.940 28.9-128.0-131.7 150.7 39.6 10.4 32.6 13 15 A I E +Ab 213 63A 14 200,-1.7 199,-2.3 197,-0.4 200,-0.9 -0.861 44.5 159.0 -94.3 129.4 37.0 10.7 29.9 14 16 A V E - b 0 64A 0 49,-2.0 51,-2.4 -2,-0.5 55,-0.2 -0.658 34.2 -94.0-135.8-167.9 33.9 8.5 30.7 15 17 A G S S- 0 0 3 1,-0.2 51,-0.3 49,-0.2 -1,-0.2 0.222 77.4 -1.8 -94.7-147.3 30.2 8.1 30.0 16 18 A H > - 0 0 53 49,-0.2 4,-2.6 1,-0.1 -1,-0.2 -0.114 61.0-132.5 -48.1 132.5 27.0 9.2 31.7 17 19 A P H > S+ 0 0 2 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.799 105.6 53.4 -58.7 -32.4 27.5 11.2 34.9 18 20 A Q H > S+ 0 0 25 2,-0.2 4,-2.7 286,-0.2 5,-0.2 0.911 111.0 45.7 -68.8 -41.2 25.0 9.2 36.9 19 21 A E H > S+ 0 0 98 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.924 113.9 49.6 -63.6 -45.2 26.7 5.9 36.0 20 22 A N H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.951 114.4 44.7 -56.6 -50.0 30.1 7.4 36.8 21 23 A T H X>S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-1.6 0.890 107.4 57.2 -66.5 -42.7 28.8 8.7 40.1 22 24 A D H <>S+ 0 0 31 -4,-2.7 5,-1.1 3,-0.2 -1,-0.2 0.858 114.8 41.0 -57.8 -32.4 27.0 5.5 41.0 23 25 A F H X>S+ 0 0 11 -4,-1.7 5,-2.8 -3,-0.3 4,-1.0 0.973 121.1 36.7 -78.2 -55.5 30.4 3.7 40.6 24 26 A Y H <5S+ 0 0 1 -4,-2.7 6,-2.6 3,-0.2 -3,-0.2 0.885 136.1 21.6 -71.4 -37.6 32.8 6.1 42.2 25 27 A A T X5S+ 0 0 0 -4,-2.5 4,-1.0 -5,-0.3 -3,-0.2 0.901 130.1 43.4 -88.5 -53.0 30.5 7.3 45.1 26 28 A G T 4 - 0 0 76 3,-0.1 3,-1.6 1,-0.1 -3,-0.8 -0.859 64.5-171.8-124.7 95.9 33.9 23.0 27.1 42 44 A P T 3 S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.593 83.2 65.0 -58.9 -17.7 31.4 24.7 29.5 43 45 A G T 3 S+ 0 0 42 -6,-0.1 2,-0.4 2,-0.1 -6,-0.0 0.240 93.1 73.8 -92.1 12.2 28.6 22.3 28.4 44 46 A T S < S- 0 0 13 -3,-1.6 -6,-2.7 -6,-0.2 -3,-0.1 -0.990 82.1-119.0-128.8 134.9 30.4 19.3 29.9 45 47 A Y E -C 37 0A 19 19,-0.5 2,-0.4 -2,-0.4 -8,-0.3 -0.291 13.3-159.2 -62.0 151.0 30.8 18.4 33.5 46 48 A H E -C 36 0A 13 -10,-2.4 -10,-2.4 17,-0.2 2,-0.4 -0.949 18.2-170.2-127.4 114.5 34.1 18.1 35.3 47 49 A L E -CE 35 62A 0 15,-2.3 15,-2.5 -2,-0.4 2,-0.5 -0.872 8.1-160.9-108.7 136.6 33.6 16.0 38.4 48 50 A Y E -CE 34 61A 4 -14,-2.6 -15,-1.9 -2,-0.4 -14,-1.6 -0.971 9.4-177.9-119.2 124.6 36.2 15.5 41.1 49 51 A F E +CE 32 60A 0 11,-2.9 11,-2.3 -2,-0.5 2,-0.3 -0.896 20.1 126.7-115.1 149.9 36.1 12.6 43.6 50 52 A G E -C 31 0A 0 -19,-2.3 -19,-2.7 -2,-0.3 9,-0.1 -0.892 55.6 -45.3-168.5-158.4 38.4 11.9 46.4 51 53 A N S > S- 0 0 8 -2,-0.3 3,-1.6 4,-0.3 -1,-0.2 -0.048 80.3 -70.5 -76.2-171.2 38.8 11.3 50.1 52 54 A E T 3 S+ 0 0 45 1,-0.3 84,-0.1 2,-0.1 -1,-0.1 0.826 138.6 32.6 -54.7 -30.8 36.9 13.3 52.8 53 55 A G T 3 S- 0 0 12 3,-0.0 219,-0.4 85,-0.0 -1,-0.3 0.347 104.4-120.7-106.8 3.2 39.0 16.3 52.1 54 56 A G < - 0 0 4 -3,-1.6 218,-0.2 1,-0.2 5,-0.1 0.908 50.0-173.8 53.1 42.8 39.7 15.8 48.3 55 57 A K > - 0 0 102 1,-0.1 3,-1.9 3,-0.1 4,-0.3 -0.348 32.6 -89.6 -71.0 147.7 43.4 15.8 49.3 56 58 A P T 3 S+ 0 0 28 0, 0.0 -48,-0.2 0, 0.0 -47,-0.2 -0.259 117.1 34.9 -53.6 138.6 46.1 15.6 46.7 57 59 A G T 3 S+ 0 0 0 -49,-2.2 95,-2.8 2,-0.1 137,-0.3 0.366 111.8 64.5 92.4 -1.8 46.9 12.0 45.8 58 60 A T S < S+ 0 0 5 -3,-1.9 2,-0.6 -50,-0.4 -49,-0.1 0.382 73.5 113.7-121.6 -2.8 43.3 10.9 46.3 59 61 A I E +b 9 0A 2 -51,-0.9 -49,-1.6 -4,-0.3 2,-0.5 -0.655 35.4 177.6 -94.2 112.0 41.6 12.9 43.4 60 62 A I E -bE 10 49A 3 -11,-2.3 -11,-2.9 -2,-0.6 2,-0.3 -0.945 15.5-166.0-107.6 131.5 40.1 11.1 40.5 61 63 A T E -bE 11 48A 0 -51,-2.9 -49,-2.5 -2,-0.5 2,-0.4 -0.894 3.6-162.4-126.6 150.1 38.5 13.4 38.0 62 64 A F E -bE 12 47A 0 -15,-2.5 -15,-2.3 -2,-0.3 -49,-0.2 -0.980 25.7-156.2-138.8 140.3 36.1 12.9 35.0 63 65 A F E -b 13 0A 21 -51,-2.2 -49,-2.0 -2,-0.4 2,-0.9 -0.921 32.2-161.3-102.8 95.5 34.7 14.5 31.9 64 66 A P E +b 14 0A 7 0, 0.0 2,-0.5 0, 0.0 -19,-0.5 -0.716 19.0 167.6 -85.3 109.4 31.5 12.5 31.7 65 67 A W > - 0 0 63 -51,-2.4 3,-0.8 -2,-0.9 4,-0.4 -0.891 28.7-137.2-122.6 107.7 29.9 12.6 28.2 66 68 A A T 3 S+ 0 0 36 -2,-0.5 -51,-0.1 -51,-0.3 3,-0.0 -0.216 82.4 57.4 -59.9 141.7 27.1 10.1 27.7 67 69 A G T 3 S- 0 0 66 1,-0.1 -1,-0.2 -51,-0.0 3,-0.2 0.197 98.3-117.7 117.4 -12.6 27.1 8.3 24.3 68 70 A A < - 0 0 49 -3,-0.8 2,-2.0 1,-0.2 -2,-0.1 0.920 23.9-163.2 45.2 77.5 30.6 6.7 24.7 69 71 A R - 0 0 141 -4,-0.4 142,-1.9 -55,-0.2 -1,-0.2 -0.619 39.2-141.6 -79.0 77.1 32.8 8.0 21.9 70 72 A Q B -i 211 0B 104 -2,-2.0 142,-0.2 140,-0.2 2,-0.1 -0.134 24.6-166.8 -66.0 129.5 35.0 5.1 22.9 71 73 A G - 0 0 8 140,-2.7 2,-0.4 142,-0.0 138,-0.2 -0.326 21.9-116.2 -91.4-175.2 38.8 5.2 23.0 72 74 A V B -J 208 0C 66 136,-1.8 136,-2.7 -2,-0.1 2,-0.3 -0.997 21.0-123.4-129.4 127.9 41.2 2.3 23.2 73 75 A I + 0 0 39 -2,-0.4 2,-0.3 134,-0.2 6,-0.1 -0.533 59.5 113.4 -70.0 127.4 43.5 1.7 26.2 74 76 A G - 0 0 2 -2,-0.3 3,-0.5 4,-0.1 132,-0.3 -0.953 62.7 -22.7-172.2-173.1 47.1 1.5 24.9 75 77 A D B S+k 206 0D 9 130,-2.7 132,-2.5 -2,-0.3 84,-0.3 -0.159 114.2 44.7 -53.2 147.2 50.6 3.0 24.8 76 78 A G S S+ 0 0 13 82,-2.2 186,-0.4 1,-0.3 2,-0.3 0.561 105.4 80.4 86.3 16.0 50.7 6.8 25.5 77 79 A Q E S-L 158 0E 16 81,-1.3 81,-2.7 -3,-0.5 2,-0.5 -0.969 90.5 -95.1-142.7 156.3 48.3 6.4 28.5 78 80 A V E -L 157 0E 3 -2,-0.3 136,-0.6 79,-0.2 79,-0.3 -0.677 40.0-166.7 -60.8 123.7 48.0 5.5 32.1 79 81 A G E + 0 0 4 77,-2.6 45,-0.5 -2,-0.5 2,-0.4 0.867 64.4 18.4 -86.7 -41.9 46.9 1.9 31.8 80 82 A V E -Lm 156 124E 22 76,-1.5 76,-2.5 43,-0.1 2,-0.5 -0.994 63.0-147.1-136.1 136.7 45.8 1.1 35.3 81 83 A T E -Lm 155 125E 4 43,-2.3 45,-1.7 -2,-0.4 2,-0.4 -0.924 21.4-147.8-104.2 129.5 44.8 3.4 38.2 82 84 A S E -Lm 154 126E 3 72,-2.1 71,-1.9 -2,-0.5 72,-1.3 -0.851 9.4-164.1-106.8 128.5 45.7 1.9 41.6 83 85 A Y E -Lm 152 127E 2 43,-2.9 45,-2.1 -2,-0.4 2,-0.4 -0.948 12.0-143.3-112.9 131.3 43.7 2.6 44.8 84 86 A V E -Lm 151 128E 3 67,-2.2 66,-2.8 -2,-0.4 67,-0.8 -0.781 18.5-179.0 -99.2 136.2 45.1 1.8 48.2 85 87 A V E - m 0 129E 0 43,-2.5 45,-2.5 -2,-0.4 64,-0.1 -0.827 37.3 -79.1-124.0 164.5 43.0 0.4 51.1 86 88 A P > - 0 0 21 0, 0.0 3,-2.1 0, 0.0 4,-0.2 -0.213 59.5 -83.5 -61.8 156.2 43.9 -0.4 54.7 87 89 A K T 3 S+ 0 0 125 1,-0.3 43,-0.0 43,-0.1 41,-0.0 -0.371 118.5 21.1 -58.4 132.9 45.7 -3.7 55.6 88 90 A G T 3 S+ 0 0 63 -3,-0.1 3,-0.4 -2,-0.0 -1,-0.3 0.317 93.7 104.6 90.1 -4.5 43.2 -6.5 55.9 89 91 A A X> + 0 0 3 -3,-2.1 4,-1.6 1,-0.2 3,-0.9 0.529 45.8 97.0 -88.6 -3.5 40.5 -4.7 53.8 90 92 A M H 3> S+ 0 0 17 1,-0.3 4,-2.5 -4,-0.2 -1,-0.2 0.890 83.4 51.5 -52.5 -46.2 40.9 -6.8 50.6 91 93 A A H 3> S+ 0 0 57 -3,-0.4 4,-2.3 1,-0.2 -1,-0.3 0.781 103.6 58.3 -63.4 -31.2 38.0 -9.1 51.5 92 94 A F H <> S+ 0 0 48 -3,-0.9 4,-2.1 -4,-0.2 -1,-0.2 0.953 111.9 41.5 -60.4 -47.7 35.7 -6.2 52.1 93 95 A W H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.874 113.1 51.9 -70.1 -38.9 36.3 -5.0 48.6 94 96 A E H X S+ 0 0 34 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.948 113.9 43.3 -62.6 -48.5 36.1 -8.5 47.0 95 97 A K H X S+ 0 0 143 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.874 114.4 51.8 -65.8 -36.2 32.8 -9.3 48.6 96 98 A R H X S+ 0 0 15 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.927 108.6 49.4 -66.5 -46.4 31.5 -5.8 47.8 97 99 A L H <>S+ 0 0 0 -4,-3.0 5,-3.0 1,-0.2 -2,-0.2 0.901 111.4 50.8 -57.4 -42.5 32.4 -6.1 44.1 98 100 A E H ><5S+ 0 0 124 -4,-2.1 3,-1.7 3,-0.2 -2,-0.2 0.908 106.2 54.1 -57.5 -45.7 30.6 -9.4 44.0 99 101 A K H 3<5S+ 0 0 110 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.825 111.8 45.9 -57.8 -36.8 27.5 -7.9 45.6 100 102 A F T 3<5S- 0 0 47 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.272 115.3-115.9 -92.4 10.3 27.5 -5.3 42.8 101 103 A N T < 5 + 0 0 147 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.792 65.2 146.7 60.3 32.3 28.1 -7.9 40.0 102 104 A V < - 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